1-butyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 723784
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(C(=O)N2CC(=O)N(CC2)CCCC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O3/c1-2-3-8-21-9-10-22(14-18(21)25)19(26)15-11-17(24)23(12-15)13-16-6-4-5-7-20-16/h4-7,15H,2-3,8-14H2,1H3
• InChIKey: STWRYGAGVAWNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• 别名: 1-butyl-4-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.463898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49551854
• LogD (pH = 7.4): -0.4780598
• Log P: -0.47783226
• 摩尔折射率: 96.3944 cm^3
• 极化性: 37.409313 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.56
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6